‘Bottom-up’ method is a powerful approach to design nanomaterials with desired properties. The bottle neck of being oxidized of phosphorous structures may be conquered by cluster assembling method. Here, we used P₈ and N₂ as assembling units to construct one-dimensional (1D) nanowire (NW) and two-dimensional (2D) nanosheet (NS), the stability, electronic and magnetic properties of these assembled nanomaterials are investigated using density functional theory (DFT) calculations. The assembled 1D-P₈N₂ NW and 2D-P₈N₄ NS are identified to possess good stability, as demonstrated by their high cohesive energies, positive phonon dispersions, and structural integrity through molecular dynamics simulations at 300 and 500 K. Moreover, they also exhibit good anti-oxidization property. The 2D-P₈N₄ NS is a direct bandgap semiconductor with the HSE06 gap of 2.61 eV, and shows appropriate band-edge aliments and moderate carrier mobility for photocatalyzing water splitting. The 1D-P₈N₂ NW is an indirect bandgap semiconductor, and Mn doping could convert it into a dilute magnetic semiconductor (DMS) with one Dirac cone in the spin-up channel, while the vdW-type sheet composed of Mn₁@1D-P₈N₂ NWs is a ferromagnetic metal. Our theoretical study is helpful to design stable phosphorus-based nanomaterials with diverse properties and potential applications.

“自下而上”的方法是设计具有所需特性的纳米材料的有效方法。可以通过簇组装方法来克服磷结构被氧化的瓶颈。在这里，我们使用P ₈和N ₂作为组装单元来构建一维（1D）纳米线（NW）和二维（2D）纳米片（NS），使用这些材料研究了这些组装的纳米材料的稳定性，电子和磁性密度泛函理论（DFT）计算。组装后的1D-P ₈ N ₂ NW和2D-P ₈ N ₄通过在300和500 K上进行的分子动力学模拟，NS具有较高的内聚能，正的声子色散和结构完整性，从而证明具有良好的稳定性。此外，它们还具有良好的抗氧化性能。2D-P ₈ N ₄ NS是具有HSE06间隙为2.61 eV的直接带隙半导体，并显示出适当的能带边缘和适度的载流子迁移率，可用于光催化水分解。1D-P ₈ N ₂ NW是一种间接带隙半导体，Mn掺杂可以将其转换为在向上旋转通道中具有一个Dirac锥的稀磁半导体（DMS），而vdW型片材则由Mn ₁ @ 1D-P ₈ N ₂NWs是一种铁磁金属。我们的理论研究有助于设计出具有各种特性和潜在应用的稳定的磷基纳米材料。